N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-2-(4-methoxyphenyl)acetamide

• ChemBase编号: 691506
• 分子式: C25H33FN2O2
• 平均质量: 412.5401232
• 单一同位素质量: 412.25260653
• SMILES: C(=O)(N(CC1CN(CCc2cc(F)ccc2)CCC1)CC)Cc1ccc(cc1)OC
• Canonical SMILES: CCN(C(=O)Cc1ccc(cc1)OC)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C25H33FN2O2/c1-3-28(25(29)17-21-9-11-24(30-2)12-10-21)19-22-7-5-14-27(18-22)15-13-20-6-4-8-23(26)16-20/h4,6,8-12,16,22H,3,5,7,13-15,17-19H2,1-2H3
• InChIKey: XIXOQFJULKQCDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-2-(4-methoxyphenyl)acetamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-2-(4-methoxyphenyl)acetamide
• 别名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)-2-(4-methoxyphenyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1609502
• LogD (pH = 7.4): 2.8855565
• Log P: 4.13534
• 摩尔折射率: 119.9473 cm^3
• 极化性: 46.1147 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.16
• LOG S: -4.2
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7